(4aR,8aR)-2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 565259
• 分子式: C17H30N4O3S
• 平均质量: 370.5101
• 单一同位素质量: 370.20386184
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1n[nH]c(c1)C(C)(C)C)O)C
• Canonical SMILES: O[C@]12CCN(C[C@@H]2CN(CC1)S(=O)(=O)C)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H30N4O3S/c1-16(2,3)15-9-14(18-19-15)12-20-7-5-17(22)6-8-21(25(4,23)24)11-13(17)10-20/h9,13,22H,5-8,10-12H2,1-4H3,(H,18,19)/t13-,17-/m1/s1
• InChIKey: CQQOMXHPHPBVEC-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 13.788397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4060916
• LogD (pH = 7.4): -0.4209763
• Log P: -0.36997727
• 摩尔折射率: 98.4029 cm^3
• 极化性: 38.86961 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -1.38
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3